N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide

C14H19BrN2O3S — CID 51889560

IUPACN-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2Br)C1
InChIInChI=1S/C14H19BrN2O3S/c1-21(19,20)16-9-11-5-4-8-17(10-11)14(18)12-6-2-3-7-13(12)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyNRFODKFVUSNOIN-LLVKDONJSA-N
MW375.29 g/mol
LogP1.85
Rot. Bonds4

About N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide

N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 51889560) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
PubChem CID51889560
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC NameN-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2Br)C1
InChIInChI=1S/C14H19BrN2O3S/c1-21(19,20)16-9-11-5-4-8-17(10-11)14(18)12-6-2-3-7-13(12)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3/t11-/m1/s1
InChIKeyNRFODKFVUSNOIN-LLVKDONJSA-N
XLogP1.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-[2-(methoxymethyl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 51083128
N-[[1-(2-bromofuran-3-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 106853554
N-[[1-(2-phenoxybenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47029623
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
N-[[1-(4-aminobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 60963148
N-[[1-[2-(5-phenyl-1,3-oxazol-2-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044268
N-[[1-(2-amino-2-phenylacetyl)piperidin-3-yl]methyl]methanesulfonamide;hydrochloride
CID 119288841
2-[3-(methylaminomethyl)piperidine-1-carbonyl]benzoic acid
CID 61403916
N-[[1-(9H-xanthene-9-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 71896595
(3R)-N-(2-fluorophenyl)-3-(methanesulfonamidomethyl)piperidine-1-carboxamide
CID 94139041
N-[[1-(3-methylfuran-2-carbonyl)piperidin-3-yl]methyl]methanesulfonamide
CID 47180844
2-methyl-3-[3-[(sulfamoylamino)methyl]piperidine-1-carbonyl]pyridine
CID 78999103

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide (CID 51889560) is N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1CCCN(C(=O)c2ccccc2Br)C1.
What is the InChIKey of N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is NRFODKFVUSNOIN-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-21(19,20)16-9-11-5-4-8-17(10-11)14(18)12-6-2-3-7-13(12)15/h2-3,6-7,11,16H,4-5,8-10H2,1H3/t11-/m1/s1.
What are the key properties of N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide?
N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 375.29 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-bromobenzoyl)piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 51889560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).